2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine

C33H33F6NO — CID 139871752

About 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine (PubChem CID 139871752) has the molecular formula C33H33F6NO and a molecular weight of 573.62 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine
• PubChem CID: 139871752
• Molecular Formula: C33H33F6NO
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.25
• IUPAC Name: 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine
• SMILES: CCCCCCCc1ccnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c1
• InChI: InChI=1S/C33H33F6NO/c1-2-3-4-5-6-7-22-16-17-40-27(19-22)14-9-23-10-15-28-26(18-23)13-12-25(31(28)36)11-8-24-20-29(34)32(30(35)21-24)41-33(37,38)39/h10,12-13,15-21H,2-9,11,14H2,1H3
• InChIKey: IJNPRBSURUZVCO-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine?

The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine (CID 139871752) is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine.

What is the SMILES notation for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine?

The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine is CCCCCCCc1ccnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c1.

What is the InChIKey of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine?

The InChIKey is IJNPRBSURUZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6NO/c1-2-3-4-5-6-7-22-16-17-40-27(19-22)14-9-23-10-15-28-26(18-23)13-12-25(31(28)36)11-8-24-20-29(34)32(30(35)21-24)41-33(37,38)39/h10,12-13,15-21H,2-9,11,14H2,1H3.

What are the key properties of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine?

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine has a molecular weight of 573.62 g/mol, XLogP of 9.63, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine is sourced from PubChem (CID 139871752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).